| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[NH+]1CCN(CC1)c2c3c4c(sc3nc(n2)SCc5ccc(cc5)[N+](=O)[O-])COC(C4)(C)C |
| Molar mass | 528.21031 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70133 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.62992 |
| InChI | InChI=1/C26H36N5O3S2/c1-4-5-10-29-11-13-30(14-12-29)23-22-20-15-26(2,3)34-16-21(20)36-24(22)28-25(27-23)35-17-18-6-8-19(9-7-18)31(32)33/h6-9,29,32-33H,4-5,10-17H2,1-3H3 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2295.284461 |
| Input SMILES | CCCC[NH+]1CCN(CC1)c1nc(SCc2ccc(cc2)[N+](=O)[O-])nc2c1c1CC(C)(C)OCc1s2 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C26H36N5O3S2/c1-4-5-10-29-11-13-30(14-12-29)23-22-20-15-26(2,3)34-16-21(20)36-24(22)28-25(27-23)35-17-18-6-8-19(9-7-18)31(32)33/h6-9,29,32-33H,4-5,10-17H2,1-3H3 |
| Total Energy | -2295.252064 |
| Entropy | 3.440517D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2295.25112 |
| Standard InChI Key | InChIKey=ZHKFYXNKYVLPNX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC[NH]1CCN(CC1)c2nc(SCc3ccc(cc3)N(O)O)nc4sc5COC(C)(C)Cc5c24 |
| SMILES | CCCC[NH]1CCN(CC1)c1nc(SCc2ccc(cc2)N(O)O)nc2c1c1CC(C)(C)OCc1s2 |
| Gibbs energy | -2295.353699 |
| Thermal correction to Energy | 0.662317 |
| Thermal correction to Enthalpy | 0.663261 |
| Thermal correction to Gibbs energy | 0.560682 |
