| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCCC4)C([NH2+]C(C2)(C)C)(C)C |
| Molar mass | 515.23282 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54405 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.64271 |
| InChI | InChI=1/C26H39N4O5S/c1-6-35-24(32)20-17-15-25(2,3)28-26(4,5)21(17)36-23(20)27-22(31)16-10-11-18(19(14-16)30(33)34)29-12-8-7-9-13-29/h10-11,14,20,23,33-34H,6-9,12-13,15,28H2,1-5H3,(H,27,31)/t20-,23+/m0/s1/f/h27H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1993.652342 |
| Input SMILES | CCOC(=O)c1c(NC(=O)c2ccc(c(c2)[N+](=O)[O-])N2CCCCC2)sc2c1CC(C)(C)[NH2+]C2(C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C26H39N4O5S/c1-6-35-24(32)20-17-15-25(2,3)28-26(4,5)21(17)36-23(20)27-22(31)16-10-11-18(19(14-16)30(33)34)29-12-8-7-9-13-29/h10-11,14,20,23,33-34H,6-9,12-13,15,28H2,1-5H3,(H,27,31)/t20-,23+/m0/s1 |
| Total Energy | -1993.619236 |
| Entropy | 3.394432D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1993.618292 |
| Standard InChI Key | InChIKey=QTGAPXUYODUKJH-NZQKXSOJSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1[C@H](NC(=O)c2ccc(N3CCCCC3)c(c2)N(O)O)SC4=C1CC(C)(C)[NH2]C4(C)C |
| SMILES | CCOC(=O)[C@@H]1[C@@H](SC2=C1CC(C)(C)[NH2]C2(C)C)NC(=O)c1ccc(c(c1)N(O)O)N1CCCCC1 |
| Gibbs energy | -1993.719497 |
| Thermal correction to Energy | 0.675816 |
| Thermal correction to Enthalpy | 0.67676 |
| Thermal correction to Gibbs energy | 0.575555 |
