| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(CCCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2c(c3c(s2)C[NH+](CC3)CCC)C(=O)N |
| Molar mass | 535.24127 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85562 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.687858 |
| InChI | InChI=1/C26H41N4O4S2/c1-4-7-15-30(16-8-5-2)36(33,34)20-11-9-19(10-12-20)25(32)28-26-23(24(27)31)21-13-17-29(14-6-3)18-22(21)35-26/h9-12,23,26,29H,4-8,13-18H2,1-3H3,(H2,27,31)(H,28,32)/t23-,26-/m1/s1/f/h28H,27H2 |
| Number of occupied orbitals | 143 |
| Energy at 0K | -2318.626638 |
| Input SMILES | CCCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1sc2c(c1C(=O)N)CC[NH+](C2)CCC)CCCC |
| Number of orbitals | 626 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C26H41N4O4S2/c1-4-7-15-30(16-8-5-2)36(33,34)20-11-9-19(10-12-20)25(32)28-26-23(24(27)31)21-13-17-29(14-6-3)18-22(21)35-26/h9-12,23,26,29H,4-8,13-18H2,1-3H3,(H2,27,31)(H,28,32)/t23-,26-/m1/s1 |
| Total Energy | -2318.590302 |
| Entropy | 3.764984D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2318.589358 |
| Standard InChI Key | InChIKey=ZVXWZHPWTJVHGP-ZEQKJWHPSA-N |
| Final Isomeric SMILES | CCCCN(CCCC)[S](=O)(=O)c1ccc(cc1)C(=O)N[C@@H]2SC3=C(CC[NH](CCC)C3)[C@@H]2C(N)=O |
| SMILES | CCCCN(S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]1SC2=C([C@@H]1C(=O)N)CC[NH](C2)CCC)CCCC |
| Gibbs energy | -2318.701611 |
| Thermal correction to Energy | 0.724194 |
| Thermal correction to Enthalpy | 0.725139 |
| Thermal correction to Gibbs energy | 0.612885 |
