Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]2CCCN(C2)S(=O)(=O)c3c(noc3C)C |
Molar mass | 463.17771 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.36121 |
Number of basis functions | 542 |
Zero Point Vibrational Energy | 0.53939 |
InChI | InChI=1/C22H29N3O6S/c1-4-5-13-30-22(27)17-8-10-19(11-9-17)23-21(26)18-7-6-12-25(14-18)32(28,29)20-15(2)24-31-16(20)3/h8-11,18H,4-7,12-14H2,1-3H3,(H,23,26)/t18-/m1/s1/f/h23H |
Number of occupied orbitals | 123 |
Energy at 0K | -1859.418664 |
Input SMILES | CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1c(C)noc1C |
Number of orbitals | 542 |
Number of virtual orbitals | 419 |
Standard InChI | InChI=1S/C22H29N3O6S/c1-4-5-13-30-22(27)17-8-10-19(11-9-17)23-21(26)18-7-6-12-25(14-18)32(28,29)20-15(2)24-31-16(20)3/h8-11,18H,4-7,12-14H2,1-3H3,(H,23,26)/t18-/m1/s1 |
Total Energy | -1859.388231 |
Entropy | 3.340366D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1859.387287 |
Standard InChI Key | InChIKey=LCSRQTDOYKPURB-GOSISDBHSA-N |
Final Isomeric SMILES | CCCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]2CCCN(C2)[S](=O)(=O)[C]3[C](C)ON=C3C |
SMILES | CCCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]1CCCN(C1)S(=O)(=O)[C]1[C](C)ON=[C]1C |
Gibbs energy | -1859.48688 |
Thermal correction to Energy | 0.569823 |
Thermal correction to Enthalpy | 0.570768 |
Thermal correction to Gibbs energy | 0.471175 |