Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCc1ccccc1N(C)C(=O)[C@H]2c3ccccc3C(=O)N([C@H]2c4cccs4)CC(C)C |
Molar mass | 446.2028 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.52638 |
Number of basis functions | 544 |
Zero Point Vibrational Energy | 0.555644 |
InChI | InChI=1/C27H30N2O2S/c1-5-19-11-6-9-14-22(19)28(4)27(31)24-20-12-7-8-13-21(20)26(30)29(17-18(2)3)25(24)23-15-10-16-32-23/h6-16,18,24-25H,5,17H2,1-4H3/t24-,25-/m0/s1 |
Number of occupied orbitals | 119 |
Energy at 0K | -1695.508008 |
Input SMILES | CCc1ccccc1N(C(=O)[C@H]1c2ccccc2C(=O)N([C@H]1c1cccs1)CC(C)C)C |
Number of orbitals | 544 |
Number of virtual orbitals | 425 |
Standard InChI | InChI=1S/C27H30N2O2S/c1-5-19-11-6-9-14-22(19)28(4)27(31)24-20-12-7-8-13-21(20)26(30)29(17-18(2)3)25(24)23-15-10-16-32-23/h6-16,18,24-25H,5,17H2,1-4H3/t24-,25-/m0/s1 |
Total Energy | -1695.479549 |
Entropy | 3.046789D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1695.478605 |
Standard InChI Key | InChIKey=GDQDYURSHHNDBM-DQEYMECFSA-N |
Final Isomeric SMILES | CC[C]1[CH][CH][CH][CH][C]1N(C)C(=O)[C@H]2[C]3[CH][CH][CH][CH][C]3C(=O)N(CC(C)C)[C@H]2c4sccc4 |
SMILES | CC[C]1[CH][CH][CH][CH][C]1N(C(=O)[C@@H]1[C@H](C2=[CH][CH]=CS2)N(CC(C)C)C(=O)[C]2[C]1[CH][CH][CH][CH]2)C |
Gibbs energy | -1695.569445 |
Thermal correction to Energy | 0.584103 |
Thermal correction to Enthalpy | 0.585047 |
Thermal correction to Gibbs energy | 0.494207 |