Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CSCC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N2C(=O)[C@H]3Cc4ccccc4CN3C2=O |
Molar mass | 452.12802 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.32119 |
Number of basis functions | 528 |
Zero Point Vibrational Energy | 0.455471 |
InChI | InChI=1/C23H22N3O5S/c1-32-11-10-18(22(29)30)24-20(27)14-6-8-17(9-7-14)26-21(28)19-12-15-4-2-3-5-16(15)13-25(19)23(26)31/h2-9,18-19H,10-13H2,1H3,(H,24,27)/t18-,19+/m0/s1/f/h24H |
Number of occupied orbitals | 119 |
Energy at 0K | -1818.644546 |
Input SMILES | CSCC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N1C(=O)[C@@H]2N(C1=O)Cc1c(C2)cccc1 |
Number of orbitals | 528 |
Number of virtual orbitals | 409 |
Standard InChI | InChI=1S/C23H22N3O5S/c1-32-11-10-18(22(29)30)24-20(27)14-6-8-17(9-7-14)26-21(28)19-12-15-4-2-3-5-16(15)13-25(19)23(26)31/h2-9,18-19H,10-13H2,1H3,(H,24,27)/t18-,19+/m0/s1 |
Total Energy | -1818.617165 |
Entropy | 3.085997D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1818.616221 |
Standard InChI Key | InChIKey=LNNAPMMCOKKHIO-RBUKOAKNSA-N |
Final Isomeric SMILES | CSCC[C@H](NC(=O)[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C@H]3C[C]4[CH][CH][CH][CH][C]4CN3C2=O)[C]([O])[O] |
SMILES | CSCC[C@@H]([C]([O])[O])[NH][C](=O)[C]1[CH][CH][C]([CH][CH]1)N1C(=O)[C@@H]2N(C1=O)C[C]1[C]([CH][CH][CH][CH]1)C2 |
Gibbs energy | -1818.70823 |
Thermal correction to Energy | 0.482852 |
Thermal correction to Enthalpy | 0.483796 |
Thermal correction to Gibbs energy | 0.391786 |