| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)n1c(nnn1)[C@@H](C(C)C)[NH+](CCO)Cc2cc3cc(c(cc3[nH]c2=O)C)C |
| Molar mass | 441.2978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96228 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.647278 |
| InChI | InChI=1/C24H37N6O2/c1-8-24(6,7)30-22(26-27-28-30)21(15(2)3)29(9-10-31)14-19-13-18-11-16(4)17(5)12-20(18)25-23(19)32/h11-13,15,21,29,31H,8-10,14H2,1-7H3,(H,25,32)/t21-/m1/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1405.92057 |
| Input SMILES | OCC[NH+]([C@@H](c1nnnn1C(CC)(C)C)C(C)C)Cc1cc2cc(C)c(cc2[nH]c1=O)C |
| Number of orbitals | 554 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C24H37N6O2/c1-8-24(6,7)30-22(26-27-28-30)21(15(2)3)29(9-10-31)14-19-13-18-11-16(4)17(5)12-20(18)25-23(19)32/h11-13,15,21,29,31H,8-10,14H2,1-7H3,(H,25,32)/t21-/m1/s1 |
| Total Energy | -1405.889515 |
| Entropy | 3.178601D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1405.888571 |
| Standard InChI Key | InChIKey=ZKFSDZDFBWYJHI-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCC(C)(C)N1[N][N][N][C]1[C@@H](C(C)C)[NH](CCO)CC2=C[C]3[CH][C](C)[C](C)[CH][C]3NC2=O |
| SMILES | OCC[NH]([C@@H]([C]1[N][N][N][N]1C(CC)(C)C)C(C)C)CC1=[CH][C]2[CH][C]([C]([CH][C]2NC1=O)C)C |
| Gibbs energy | -1405.983341 |
| Thermal correction to Energy | 0.678333 |
| Thermal correction to Enthalpy | 0.679277 |
| Thermal correction to Gibbs energy | 0.584507 |
