Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1ccc(cc1)NC(=O)C[NH+](C)[C@@H](c2ccccc2)C(=O)Nc3ccccc3 |
Molar mass | 388.2025 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.63875 |
Number of basis functions | 487 |
Zero Point Vibrational Energy | 0.495711 |
InChI | InChI=1/C24H26N3O2/c1-18-13-15-21(16-14-18)25-22(28)17-27(2)23(19-9-5-3-6-10-19)24(29)26-20-11-7-4-8-12-20/h3-16,23,27H,17H2,1-2H3,(H,25,28)(H,26,29)/t23-/m0/s1/f/h25-26H |
Number of occupied orbitals | 103 |
Energy at 0K | -1236.402493 |
Input SMILES | O=C(Nc1ccc(cc1)C)C[NH+]([C@H](C(=O)Nc1ccccc1)c1ccccc1)C |
Number of orbitals | 487 |
Number of virtual orbitals | 384 |
Standard InChI | InChI=1S/C24H26N3O2/c1-18-13-15-21(16-14-18)25-22(28)17-27(2)23(19-9-5-3-6-10-19)24(29)26-20-11-7-4-8-12-20/h3-16,23,27H,17H2,1-2H3,(H,25,28)(H,26,29)/t23-/m0/s1 |
Total Energy | -1236.377227 |
Entropy | 3.002113D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1236.376283 |
Standard InChI Key | InChIKey=KFJWQWIABYGDQO-QHCPKHFHSA-N |
Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[NH](C)[C@@H]([C]2[CH][CH][CH][CH][CH]2)C(=O)N[C]3[CH][CH][CH][CH][CH]3 |
SMILES | C[NH]([C@H]([C]([NH][C]1[CH][CH][CH][CH][CH]1)=O)[C]1[CH][CH][CH][CH][CH]1)C[C]([NH][C]1[CH][CH][C]([CH][CH]1)C)=O |
Gibbs energy | -1236.465791 |
Thermal correction to Energy | 0.520976 |
Thermal correction to Enthalpy | 0.52192 |
Thermal correction to Gibbs energy | 0.432413 |