| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc(c1N2C(=O)[C@H]3[C@H]([NH2+][C@@]([C@@H]3C2=O)([C@@H](C)O)C(=O)[O-])c4ccc(cc4)C(=O)OC)CC |
| Molar mass | 494.2053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03331 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.582094 |
| InChI | InChI=1/C27H30N2O7/c1-5-15-8-7-9-16(6-2)22(15)29-23(31)19-20(24(29)32)27(14(3)30,26(34)35)28-21(19)17-10-12-18(13-11-17)25(33)36-4/h7-14,19-21,30H,5-6,28H2,1-4H3/t14-,19-,20+,21-,27-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1672.28937 |
| Input SMILES | COC(=O)c1ccc(cc1)[C@H]1[NH2+][C@@]([C@H]2[C@H]1C(=O)N(C2=O)c1c(CC)cccc1CC)([C@H](O)C)C(=O)[O-] |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H30N2O7/c1-5-15-8-7-9-16(6-2)22(15)29-23(31)19-20(24(29)32)27(14(3)30,26(34)35)28-21(19)17-10-12-18(13-11-17)25(33)36-4/h7-14,19-21,30H,5-6,28H2,1-4H3/t14-,19-,20+,21-,27-/m1/s1 |
| Total Energy | -1672.257173 |
| Entropy | 3.324904D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1672.256229 |
| Standard InChI Key | InChIKey=VWCFNAKCUKIYFT-AZENZDPGSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][C](CC)[C]1N2C(=O)[C@H]3[C@H]([NH2][C@]([C@@H](C)O)([C@@H]3C2=O)C([O])=O)[C]4[CH][CH][C]([CH][CH]4)C(=O)OC |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@H]1[NH2][C@@]([C@H]2[C@H]1C(=O)N(C2=O)[C]1[C]([CH][CH][CH][C]1CC)CC)([C@H](O)C)[C]([O])=O |
| Gibbs energy | -1672.355361 |
| Thermal correction to Energy | 0.614291 |
| Thermal correction to Enthalpy | 0.615235 |
| Thermal correction to Gibbs energy | 0.516103 |
