Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCc1cc(c(s1)NC(=O)c2ccco2)[C@@H](c3ccc(cc3)SC)Nc4cc(cc[nH+]4)C |
Molar mass | 464.14665 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.30867 |
Number of basis functions | 540 |
Zero Point Vibrational Energy | 0.502565 |
InChI | InChI=1/C25H26N3O2S2/c1-4-18-15-20(25(32-18)28-24(29)21-6-5-13-30-21)23(17-7-9-19(31-3)10-8-17)27-22-14-16(2)11-12-26-22/h5-15,23,26-27H,4H2,1-3H3,(H,28,29)/t23-/m1/s1/f/h28H |
Number of occupied orbitals | 122 |
Energy at 0K | -2069.255053 |
Input SMILES | CCc1sc(c(c1)[C@@H](c1ccc(cc1)SC)Nc1[nH+]ccc(c1)C)NC(=O)c1ccco1 |
Number of orbitals | 540 |
Number of virtual orbitals | 418 |
Standard InChI | InChI=1S/C25H26N3O2S2/c1-4-18-15-20(25(32-18)28-24(29)21-6-5-13-30-21)23(17-7-9-19(31-3)10-8-17)27-22-14-16(2)11-12-26-22/h5-15,23,26-27H,4H2,1-3H3,(H,28,29)/t23-/m1/s1 |
Total Energy | -2069.225722 |
Entropy | 3.217508D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2069.224778 |
Standard InChI Key | InChIKey=HQMHIOUQXGTTOU-HSZRJFAPSA-N |
Final Isomeric SMILES | CCc1sc(NC(=O)c2occc2)c(c1)[C@H](N[C]3[CH][C](C)C=CN3)[C]4[CH][CH][C]([CH][CH]4)SC |
SMILES | CC[C]1=[CH][C](=C(S1)NC(=O)C1=[CH][CH]=CO1)[C@@H]([C]1[CH][CH][C]([CH][CH]1)SC)[NH][C]1[CH][C]([CH]=CN1)C |
Gibbs energy | -2069.320708 |
Thermal correction to Energy | 0.531896 |
Thermal correction to Enthalpy | 0.53284 |
Thermal correction to Gibbs energy | 0.43691 |