| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cnc(c1C[C@H](C(=O)[O-])[NH3+])Sc2c(cc(c3c2C[C@H]([NH2+][C@H]3Cc4ccc(cc4)O)C(=O)[O-])O)O |
| Molar mass | 514.15222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.27957 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.533155 |
| InChI | InChI=1/C24H30N4O7S/c1-28-10-26-22(17(28)8-14(25)23(32)33)36-21-13-7-16(24(34)35)27-15(20(13)18(30)9-19(21)31)6-11-2-4-12(29)5-3-11/h2-5,9-10,14-16,23,29-33H,6-8,27H2,1,25H3,(H,34,35)/t14-,15+,16+/m1/s1/f/h34H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2062.765298 |
| Input SMILES | Oc1ccc(cc1)C[C@@H]1[NH2+][C@@H](Cc2c1c(O)cc(c2Sc1ncn(c1C[C@H](C(=O)[O-])[NH3+])C)O)C(=O)[O-] |
| Number of orbitals | 596 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C24H30N4O7S/c1-28-10-26-22(17(28)8-14(25)23(32)33)36-21-13-7-16(24(34)35)27-15(20(13)18(30)9-19(21)31)6-11-2-4-12(29)5-3-11/h2-5,9-10,14-16,23,29-33H,6-8,27H2,1,25H3,(H,34,35)/t14-,15+,16+/m1/s1 |
| Total Energy | -2062.734045 |
| Entropy | 3.283649D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2062.7331 |
| Standard InChI Key | InChIKey=TTWYAXOFTKVCFD-PMPSAXMXSA-N |
| Final Isomeric SMILES | Cn1cnc(Sc2c(O)cc(O)c3[C@H](Cc4ccc(O)cc4)[NH2][C@@H](Cc23)C(O)=O)c1C[C@@H]([NH3])C(O)O |
| SMILES | Oc1ccc(cc1)C[C@@H]1[NH2][C@@H](Cc2c1c(O)cc(c2Sc1ncn(c1C[C@H](C(O)O)[NH3])C)O)C(=O)O |
| Gibbs energy | -2062.831002 |
| Thermal correction to Energy | 0.564408 |
| Thermal correction to Enthalpy | 0.565353 |
| Thermal correction to Gibbs energy | 0.467451 |
