| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/NC(=O)/C(=C\c2cc(ccc2OCCOc3cc(cc(c3)CC)C)Cl)/S1 |
| Molar mass | 416.09614 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16255 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.414006 |
| InChI | InChI=1/C21H21ClN2O3S/c1-3-14-8-13(2)9-17(10-14)26-6-7-27-18-5-4-16(22)11-15(18)12-19-20(25)24-21(23)28-19/h4-5,8-12H,3,6-7H2,1-2H3,(H2,23,24,25)/b19-12+/f/h23-24H/b19-12+,23-21? |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1997.518115 |
| Input SMILES | CCc1cc(OCCOc2ccc(cc2/C=C\2/S/C(=N)/NC2=O)Cl)cc(c1)C |
| Number of orbitals | 470 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C21H21ClN2O3S/c1-3-14-8-13(2)9-17(10-14)26-6-7-27-18-5-4-16(22)11-15(18)12-19-20(25)24-21(23)28-19/h4-5,8-12H,3,6-7H2,1-2H3,(H2,23,24,25)/b19-12+ |
| Total Energy | -1997.49243 |
| Entropy | 2.996210D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1997.491486 |
| Standard InChI Key | InChIKey=HOGAXDSTILIHIS-XDHOZWIPSA-N |
| Final Isomeric SMILES | CC[C]1[CH][C](C)[CH][C]([CH]1)OCCO[C]2[CH][CH][C](Cl)[CH][C]2\C=C3\SC(=N)NC3=O |
| SMILES | CC[C]1[CH][C]([CH][C]([CH]1)C)OCCO[C]1[CH][CH][C]([CH][C]1/C=C\1/SC(=N)NC1=O)Cl |
| Gibbs energy | -1997.580818 |
| Thermal correction to Energy | 0.439691 |
| Thermal correction to Enthalpy | 0.440635 |
| Thermal correction to Gibbs energy | 0.351303 |
