| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1cc(cc(c1O)C(C)(C)C)/C=C(\C#N)/C(=O)Nc2c(c3c(s2)CCCC3)C#N |
| Molar mass | 461.2137 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3201 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.569598 |
| InChI | InChI=1/C27H31N3O2S/c1-26(2,3)20-12-16(13-21(23(20)31)27(4,5)6)11-17(14-28)24(32)30-25-19(15-29)18-9-7-8-10-22(18)33-25/h11-13,31H,7-10H2,1-6H3,(H,30,32)/f/h30H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1750.506566 |
| Input SMILES | N#C/C(=C\c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)/C(=O)Nc1sc2c(c1C#N)CCCC2 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C27H31N3O2S/c1-26(2,3)20-12-16(13-21(23(20)31)27(4,5)6)11-17(14-28)24(32)30-25-19(15-29)18-9-7-8-10-22(18)33-25/h11-13,31H,7-10H2,1-6H3,(H,30,32) |
| Total Energy | -1750.475165 |
| Entropy | 3.258997D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1750.474221 |
| Standard InChI Key | InChIKey=KUKHUCVIXVZTSD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][C]([CH][C]([C]1O)C(C)(C)C)C=C(C#N)C(=O)N[C]2SC3=C(CCCC3)[C]2C#N |
| SMILES | N#C/C(=[CH][C]1[CH][C]([C]([C]([CH]1)C(C)(C)C)O)C(C)(C)C)/C(=O)N[C]1SC2=[C]([C]1C#N)CCCC2 |
| Gibbs energy | -1750.571388 |
| Thermal correction to Energy | 0.600999 |
| Thermal correction to Enthalpy | 0.601944 |
| Thermal correction to Gibbs energy | 0.504776 |
