| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=C([C@H](N2C(=CSC2=N1)/C=C(/N3CCC[C@@H](C3)C(=O)OCC)\[O-])c4ccc(cc4)C)C(=O)OC |
| Molar mass | 510.20627 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.2156 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.598666 |
| InChI | InChI=1/C27H32N3O5S/c1-5-21-23(26(33)34-4)24(18-11-9-17(3)10-12-18)30-20(16-36-27(30)28-21)14-22(31)29-13-7-8-19(15-29)25(32)35-6-2/h9-12,14,16,19,24H,5-8,13,15H2,1-4H3/t19-,24+/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1975.696347 |
| Input SMILES | CCOC(=O)[C@H]1CCCN(C1)/C(=C/C1=CSC2=NC(=C([C@H](N12)c1ccc(cc1)C)C(=O)OC)CC)/[O-] |
| Number of orbitals | 608 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H32N3O5S/c1-5-21-23(26(33)34-4)24(18-11-9-17(3)10-12-18)30-20(16-36-27(30)28-21)14-22(31)29-13-7-8-19(15-29)25(32)35-6-2/h9-12,14,16,19,24H,5-8,13,15H2,1-4H3/t19-,24+/m0/s1 |
| Total Energy | -1975.66247 |
| Entropy | 3.560020D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1975.661526 |
| Standard InChI Key | InChIKey=FRNZAXSYEQVOPA-YADARESESA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1CCCN(C1)[C]([O])[CH]C2=CS[C]3[N][C](CC)[C]([C@@H]([C]4[CH][CH][C](C)[CH][CH]4)N23)C(=O)OC |
| SMILES | CCOC(=O)[C@H]1CCCN(C1)[C]([CH][C]1=CS[C]2[N]1[C@H]([C]1[CH][CH][C]([CH][CH]1)C)[C]([C]([N]2)CC)[C](=O)OC)[O] |
| Gibbs energy | -1975.767668 |
| Thermal correction to Energy | 0.632544 |
| Thermal correction to Enthalpy | 0.633488 |
| Thermal correction to Gibbs energy | 0.527345 |
