Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC[NH+](CC)c1ccc(cc1)CN([C@H]2CCS(=O)(=O)C2)C(=O)c3ccc(cc3)OCC=C |
Molar mass | 457.2161 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.44174 |
Number of basis functions | 550 |
Zero Point Vibrational Energy | 0.593618 |
InChI | InChI=1/C25H33N2O4S/c1-4-16-31-24-13-9-21(10-14-24)25(28)27(23-15-17-32(29,30)19-23)18-20-7-11-22(12-8-20)26(5-2)6-3/h4,7-14,23,26H,1,5-6,15-19H2,2-3H3/t23-/m0/s1 |
Number of occupied orbitals | 122 |
Energy at 0K | -1770.884266 |
Input SMILES | C=CCOc1ccc(cc1)C(=O)N([C@H]1CCS(=O)(=O)C1)Cc1ccc(cc1)[NH+](CC)CC |
Number of orbitals | 550 |
Number of virtual orbitals | 428 |
Standard InChI | InChI=1S/C25H33N2O4S/c1-4-16-31-24-13-9-21(10-14-24)25(28)27(23-15-17-32(29,30)19-23)18-20-7-11-22(12-8-20)26(5-2)6-3/h4,7-14,23,26H,1,5-6,15-19H2,2-3H3/t23-/m0/s1 |
Total Energy | -1770.854313 |
Entropy | 3.222271D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1770.853369 |
Standard InChI Key | InChIKey=AUUDJXFWFKQDNO-QHCPKHFHSA-N |
Final Isomeric SMILES | CC[NH](CC)[C]1[CH][CH][C]([CH][CH]1)CN([C@H]2CC[S]([O])(=O)C2)C(=O)[C]3[CH][CH][C]([CH][CH]3)OCC=C |
SMILES | C=CCO[C]1[CH][CH][C]([CH][CH]1)C(=O)N([C@H]1CC[S@](=O)([O])C1)C[C]1[CH][CH][C]([CH][CH]1)[NH](CC)CC |
Gibbs energy | -1770.949441 |
Thermal correction to Energy | 0.623572 |
Thermal correction to Enthalpy | 0.624516 |
Thermal correction to Gibbs energy | 0.528443 |