| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)Cn1c(nnn1)[C@@H](C(C)C)[NH+](Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C5CCCC5 |
| Molar mass | 497.25124 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.65262 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.624991 |
| InChI | InChI=1/C25H41N6O5/c1-4-34-22(32)13-31-24(27-28-29-31)23(15(2)3)30(18-7-5-6-8-18)12-17-9-16-10-20-21(36-14-35-20)11-19(16)26-25(17)33/h9-10,15-16,18-19,21,23-24,27-30H,4-8,11-14H2,1-3H3,(H,26,33)/t16-,19+,21+,23+,24-/m0/s1/f/h26H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1666.065453 |
| Input SMILES | CCOC(=O)Cn1nnnc1[C@H]([NH+](C1CCCC1)Cc1cc2cc3OCOc3cc2[nH]c1=O)C(C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C25H41N6O5/c1-4-34-22(32)13-31-24(27-28-29-31)23(15(2)3)30(18-7-5-6-8-18)12-17-9-16-10-20-21(36-14-35-20)11-19(16)26-25(17)33/h9-10,15-16,18-19,21,23-24,27-30H,4-8,11-14H2,1-3H3,(H,26,33)/t16-,19+,21+,23+,24-/m0/s1 |
| Total Energy | -1666.033438 |
| Entropy | 3.406641D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1666.032494 |
| Standard InChI Key | InChIKey=NETZZKDKHUUIMH-SUAIRQLHSA-N |
| Final Isomeric SMILES | CCOC(=O)CN1NNN[C@@H]1[C@@H](C(C)C)[NH](CC2=C[C@H]3C=C4OCO[C@@H]4C[C@H]3NC2=O)C5CCCC5 |
| SMILES | CCOC(=O)CN1NNN[C@@H]1[C@H]([NH](C1CCCC1)CC1=C[C@H]2C=C3OCO[C@@H]3C[C@H]2NC1=O)C(C)C |
| Gibbs energy | -1666.134063 |
| Thermal correction to Energy | 0.657005 |
| Thermal correction to Enthalpy | 0.657949 |
| Thermal correction to Gibbs energy | 0.556381 |
