| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN(c1nc2ccccc2s1)C(=O)c3ccc(cc3)S(=O)(=O)N4C[C@H](O[C@@H](C4)C)C |
| Molar mass | 531.20997 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44392 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.640731 |
| InChI | InChI=1/C26H35N4O4S2/c1-5-28(6-2)15-16-30(26-27-23-9-7-8-10-24(23)35-26)25(31)21-11-13-22(14-12-21)36(32,33)29-17-19(3)34-20(4)18-29/h7-14,19-20,28H,5-6,15-18H2,1-4H3/t19-,20-/m1/s1 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2316.312985 |
| Input SMILES | CC[NH+](CCN(C(=O)c1ccc(cc1)S(=O)(=O)N1C[C@@H](C)O[C@@H](C1)C)c1nc2c(s1)cccc2)CC |
| Number of orbitals | 618 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C26H35N4O4S2/c1-5-28(6-2)15-16-30(26-27-23-9-7-8-10-24(23)35-26)25(31)21-11-13-22(14-12-21)36(32,33)29-17-19(3)34-20(4)18-29/h7-14,19-20,28H,5-6,15-18H2,1-4H3/t19-,20-/m1/s1 |
| Total Energy | -2316.279896 |
| Entropy | 3.472178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2316.278952 |
| Standard InChI Key | InChIKey=NTVNMBZEIJHDDA-WOJBJXKFSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN(C(=O)c1ccc(cc1)[S](=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c3sc4ccccc4n3 |
| SMILES | CC[NH](CCN(C(=O)c1ccc(cc1)S(=O)(=O)N1C[C@@H](C)O[C@@H](C1)C)c1nc2c(s1)cccc2)CC |
| Gibbs energy | -2316.382475 |
| Thermal correction to Energy | 0.673819 |
| Thermal correction to Enthalpy | 0.674763 |
| Thermal correction to Gibbs energy | 0.57124 |
