Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCN(CC)S(=O)(=O)c1ccc(c(c1)C(=O)[O-])N2CCN(CC2)Cc3ccc(cc3)C#N |
Molar mass | 455.1753 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.62949 |
Number of basis functions | 538 |
Zero Point Vibrational Energy | 0.515602 |
InChI | InChI=1/C23H27N4O4S/c1-3-27(4-2)32(30,31)20-9-10-22(21(15-20)23(28)29)26-13-11-25(12-14-26)17-19-7-5-18(16-24)6-8-19/h5-10,15H,3-4,11-14,17H2,1-2H3 |
Number of occupied orbitals | 121 |
Energy at 0K | -1800.890895 |
Input SMILES | CCN(S(=O)(=O)c1ccc(c(c1)C(=O)[O-])N1CCN(CC1)Cc1ccc(cc1)C#N)CC |
Number of orbitals | 538 |
Number of virtual orbitals | 417 |
Standard InChI | InChI=1S/C23H27N4O4S/c1-3-27(4-2)32(30,31)20-9-10-22(21(15-20)23(28)29)26-13-11-25(12-14-26)17-19-7-5-18(16-24)6-8-19/h5-10,15H,3-4,11-14,17H2,1-2H3 |
Total Energy | -1800.862318 |
Entropy | 3.118061D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1800.861374 |
Standard InChI Key | InChIKey=UHCNMZQUOUJSEH-UHFFFAOYSA-N |
Final Isomeric SMILES | CCN(CC)[S]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)[C]([O])[O])N2CCN(CC2)C[C]3[CH][CH][C]([CH][CH]3)C#N |
SMILES | CCN([S@@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)[C]([O])[O])[N@@]1CCN(CC1)C[C]1[CH][CH][C]([CH][CH]1)C#N)CC |
Gibbs energy | -1800.954339 |
Thermal correction to Energy | 0.544178 |
Thermal correction to Enthalpy | 0.545122 |
Thermal correction to Gibbs energy | 0.452157 |