| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nnc(s3)SCc4ccc(cc4)C)[O-])C(=O)c5ccco5 |
| Molar mass | 516.10517 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.28064 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.471508 |
| InChI | InChI=1/C27H22N3O4S2/c1-3-17-10-12-19(13-11-17)22-21(23(31)20-5-4-14-34-20)24(32)25(33)30(22)26-28-29-27(36-26)35-15-18-8-6-16(2)7-9-18/h4-14,22H,3,15H2,1-2H3/t22-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2292.599119 |
| Input SMILES | CCc1ccc(cc1)[C@@H]1N(c2nnc(s2)SCc2ccc(cc2)C)C(=O)C(=C1C(=O)c1ccco1)[O-] |
| Number of orbitals | 592 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H22N3O4S2/c1-3-17-10-12-19(13-11-17)22-21(23(31)20-5-4-14-34-20)24(32)25(33)30(22)26-28-29-27(36-26)35-15-18-8-6-16(2)7-9-18/h4-14,22H,3,15H2,1-2H3/t22-/m0/s1 |
| Total Energy | -2292.568079 |
| Entropy | 3.459500D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2292.567135 |
| Standard InChI Key | InChIKey=RGFPYZDHYATASX-QFIPXVFZSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C](C(=O)C(=O)N2[C]3[N]N=C(SC[C]4[CH][CH][C](C)[CH][CH]4)S3)C(=O)c5occc5 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N([C]2[N]N=C(S2)SC[C]2[CH][CH][C]([CH][CH]2)C)C(=O)[C]([C]1[C](=O)C1=[CH][CH]=CO1)=O |
| Gibbs energy | -2292.67028 |
| Thermal correction to Energy | 0.502549 |
| Thermal correction to Enthalpy | 0.503493 |
| Thermal correction to Gibbs energy | 0.400348 |
