| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccccc1N2CC(=O)C(=C2N)c3nc(cs3)c4ccc(cc4)OC |
| Molar mass | 405.1511 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28609 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.449283 |
| InChI | InChI=1/C23H23N3O2S/c1-14(2)17-6-4-5-7-19(17)26-12-20(27)21(22(26)24)23-25-18(13-29-23)15-8-10-16(28-3)11-9-15/h4-11,13-14H,12,24H2,1-3H3 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1594.489527 |
| Input SMILES | COc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)c1ccccc1C(C)C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C23H23N3O2S/c1-14(2)17-6-4-5-7-19(17)26-12-20(27)21(22(26)24)23-25-18(13-29-23)15-8-10-16(28-3)11-9-15/h4-11,13-14H,12,24H2,1-3H3 |
| Total Energy | -1594.463945 |
| Entropy | 2.903673D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1594.463001 |
| Standard InChI Key | InChIKey=LRJNPSIWBVUOEP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)c2csc(n2)[C]3[C](N)N(CC3=O)[C]4[CH][CH][CH][CH][C]4C(C)C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]1=CSC(=[N]1)[C]1[C](=O)C[N@]([C]1N)[C]1[CH][CH][CH][CH][C]1C(C)C |
| Gibbs energy | -1594.549574 |
| Thermal correction to Energy | 0.474866 |
| Thermal correction to Enthalpy | 0.47581 |
| Thermal correction to Gibbs energy | 0.389237 |
