| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1nc(s2)N(CCC[NH+](C)C)C(=O)c3ccc(cc3)S(=O)(=O)N(C)C[C@H]4CCCO4 |
| Molar mass | 531.20997 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51684 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.640692 |
| InChI | InChI=1/C26H35N4O4S2/c1-19-8-5-10-23-24(19)27-26(35-23)30(16-7-15-28(2)3)25(31)20-11-13-22(14-12-20)36(32,33)29(4)18-21-9-6-17-34-21/h5,8,10-14,21,28H,6-7,9,15-18H2,1-4H3/t21-/m1/s1 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2316.303627 |
| Input SMILES | C[NH+](CCCN(C(=O)c1ccc(cc1)S(=O)(=O)N(C[C@H]1CCCO1)C)c1sc2c(n1)c(C)ccc2)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C26H35N4O4S2/c1-19-8-5-10-23-24(19)27-26(35-23)30(16-7-15-28(2)3)25(31)20-11-13-22(14-12-20)36(32,33)29(4)18-21-9-6-17-34-21/h5,8,10-14,21,28H,6-7,9,15-18H2,1-4H3/t21-/m1/s1 |
| Total Energy | -2316.269769 |
| Entropy | 3.562972D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2316.268825 |
| Standard InChI Key | InChIKey=DPHMDJCAHPLXOE-OAQYLSRUSA-N |
| Final Isomeric SMILES | CN(C[C@H]1CCCO1)[S](=O)(=O)c2ccc(cc2)C(=O)N(CCC[NH](C)C)c3sc4cccc(C)c4n3 |
| SMILES | C[NH](CCCN(C(=O)c1ccc(cc1)S(=O)(=O)N(C[C@H]1CCCO1)C)c1sc2c(n1)c(C)ccc2)C |
| Gibbs energy | -2316.375055 |
| Thermal correction to Energy | 0.67455 |
| Thermal correction to Enthalpy | 0.675494 |
| Thermal correction to Gibbs energy | 0.569265 |
