| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1nnnn1CCOC)[NH+](Cc2ccc(cc2)OC)Cc3cc4c(ccc(c4[nH]c3=O)C)C |
| Molar mass | 491.27706 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05235 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.648573 |
| InChI | InChI=1/C27H41N6O3/c1-6-24(26-29-30-31-33(26)13-14-35-4)32(16-20-9-11-22(36-5)12-10-20)17-21-15-23-18(2)7-8-19(3)25(23)28-27(21)34/h7-12,15,24,26-32,34H,6,13-14,16-17H2,1-5H3/t24-,26+,27-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1593.220641 |
| Input SMILES | COCCn1nnnc1[C@H]([NH+](Cc1cc2c(C)ccc(c2[nH]c1=O)C)Cc1ccc(cc1)OC)CC |
| Number of orbitals | 610 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C27H41N6O3/c1-6-24(26-29-30-31-33(26)13-14-35-4)32(16-20-9-11-22(36-5)12-10-20)17-21-15-23-18(2)7-8-19(3)25(23)28-27(21)34/h7-12,15,24,26-32,34H,6,13-14,16-17H2,1-5H3/t24-,26+,27-/m1/s1 |
| Total Energy | -1593.187495 |
| Entropy | 3.467315D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1593.18655 |
| Standard InChI Key | InChIKey=XVBDPLPDAFEHMR-FXVJXKIMSA-N |
| Final Isomeric SMILES | CC[C@H]([C@H]1NNNN1CCOC)[NH](Cc2ccc(OC)cc2)CC3=Cc4c(C)ccc(C)c4N[C@@H]3O |
| SMILES | COCCN1NNN[C@@H]1[C@H]([NH](CC1=Cc2c(C)ccc(c2N[C@@H]1O)C)Cc1ccc(cc1)OC)CC |
| Gibbs energy | -1593.289928 |
| Thermal correction to Energy | 0.68172 |
| Thermal correction to Enthalpy | 0.682664 |
| Thermal correction to Gibbs energy | 0.579287 |
