| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c\2c(oc1C(=O)NC3CC([NH2+]C(C3)(C)C)(C)C)CCC/C2=N\NC(=O)c4cccc(c4)[N+](=O)[O-] |
| Molar mass | 496.25599 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64773 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.633354 |
| InChI | InChI=1/C26H34N5O5/c1-15-21-19(28-29-23(32)16-8-6-9-18(12-16)31(34)35)10-7-11-20(21)36-22(15)24(33)27-17-13-25(2,3)30-26(4,5)14-17/h6,8-9,12,17H,7,10-11,13-14,30H2,1-5H3,(H,27,33)(H,29,32)/b28-19+/f/h27,29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1649.990084 |
| Input SMILES | O=C(c1cccc(c1)[N+](=O)[O-])N/N=C/1\CCCc2c1c(C)c(o2)C(=O)NC1CC(C)(C)[NH2+]C(C1)(C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C26H34N5O5/c1-15-21-19(28-29-23(32)16-8-6-9-18(12-16)31(34)35)10-7-11-20(21)36-22(15)24(33)27-17-13-25(2,3)30-26(4,5)14-17/h6,8-9,12,17H,7,10-11,13-14,30H2,1-5H3,(H,27,33)(H,29,32)/b28-19+ |
| Total Energy | -1649.957297 |
| Entropy | 3.418615D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1649.956353 |
| Standard InChI Key | InChIKey=NRMKQRCNWJBQGI-TURZUDJPSA-N |
| Final Isomeric SMILES | Cc1c(oc2CCCC(=N\NC(=O)[C]3[CH][CH][CH][C]([CH]3)N([O])[O])/c12)C(=O)NC4CC(C)(C)[NH2]C(C)(C)C4 |
| SMILES | O=C(C1=[C]([C]2=C(O1)CCC/C/2=N\NC(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])C)NC1CC(C)(C)[NH2]C(C1)(C)C |
| Gibbs energy | -1650.058279 |
| Thermal correction to Energy | 0.666141 |
| Thermal correction to Enthalpy | 0.667085 |
| Thermal correction to Gibbs energy | 0.565159 |
