| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@@H]1CCc2c(sc(c2C#N)NC(=S)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCOCC4)C1 |
| Molar mass | 527.1661 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84092 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.56303 |
| InChI | InChI=1/C25H33N5O4S2/c1-25(2,3)16-5-6-17-18(14-26)23(36-21(17)13-16)28-24(35)27-22(31)15-4-7-19(20(12-15)30(32)33)29-8-10-34-11-9-29/h4,7,12,16,18,23,32-33H,5-6,8-11,13H2,1-3H3,(H2,27,28,31,35)/t16-,18-,23-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2329.601962 |
| Input SMILES | N#Cc1c(NC(=S)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N2CCOCC2)sc2c1CC[C@H](C2)C(C)(C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H33N5O4S2/c1-25(2,3)16-5-6-17-18(14-26)23(36-21(17)13-16)28-24(35)27-22(31)15-4-7-19(20(12-15)30(32)33)29-8-10-34-11-9-29/h4,7,12,16,18,23,32-33H,5-6,8-11,13H2,1-3H3,(H2,27,28,31,35)/t16-,18-,23-/m1/s1 |
| Total Energy | -2329.569519 |
| Entropy | 3.421935D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2329.568574 |
| Standard InChI Key | InChIKey=MPZFVZBHCAIGHV-JTUHZDRVSA-N |
| Final Isomeric SMILES | CC(C)(C)[C@@H]1CCC2=C(C1)S[C@@H](NC(=S)NC(=O)c3ccc(N4CCOCC4)c(c3)N(O)O)[C@@H]2C#N |
| SMILES | N#C[C@H]1[C@H](NC(=S)NC(=O)c2ccc(c(c2)N(O)O)N2CCOCC2)SC2=C1CC[C@H](C2)C(C)(C)C |
| Gibbs energy | -2329.670599 |
| Thermal correction to Energy | 0.595474 |
| Thermal correction to Enthalpy | 0.596418 |
| Thermal correction to Gibbs energy | 0.494393 |
