| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](c1nnnn1C2CCCCC2)[NH+](CCCO)Cc3cc4cc5c(cc4[nH]c3=O)OCCO5 |
| Molar mass | 497.28763 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.81643 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.678061 |
| InChI | InChI=1/C26H37N6O4/c1-17(2)24(25-28-29-30-32(25)20-7-4-3-5-8-20)31(9-6-10-33)16-19-13-18-14-22-23(36-12-11-35-22)15-21(18)27-26(19)34/h13-15,17,20,24,31,33H,3-12,16H2,1-2H3,(H,27,34)/t24-/m0/s1/f/h27H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1631.348406 |
| Input SMILES | OCCC[NH+]([C@H](c1nnnn1C1CCCCC1)C(C)C)Cc1cc2cc3OCCOc3cc2[nH]c1=O |
| Number of orbitals | 614 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C26H37N6O4/c1-17(2)24(25-28-29-30-32(25)20-7-4-3-5-8-20)31(9-6-10-33)16-19-13-18-14-22-23(36-12-11-35-22)15-21(18)27-26(19)34/h13-15,17,20,24,31,33H,3-12,16H2,1-2H3,(H,27,34)/t24-/m0/s1 |
| Total Energy | -1631.316823 |
| Entropy | 3.298172D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1631.315878 |
| Standard InChI Key | InChIKey=IGFCBDRRUCNPIR-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC(C)[C@@H]([C]1[N][N][N]N1C2CCCCC2)[NH](CCCO)CC3=C[C]4[CH][C]5OCCO[C]5[CH][C]4NC3=O |
| SMILES | OCCC[NH]([C@H]([C]1[N][N][N][N@]1C1CCCCC1)C(C)C)CC1=[CH][C]2[CH][C]3[C]([CH][C]2NC1=O)OCCO3 |
| Gibbs energy | -1631.414213 |
| Thermal correction to Energy | 0.709644 |
| Thermal correction to Enthalpy | 0.710588 |
| Thermal correction to Gibbs energy | 0.612254 |
