| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2cc(c(=O)[nH]c2c1)[C@@H](c3nnnn3Cc4ccc(cc4)OC)[NH+](C)C5CCCCC5)C |
| Molar mass | 487.28215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9416 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.65232 |
| InChI | InChI=1/C28H39N6O2/c1-18-14-19(2)23-16-24(28(35)29-25(23)15-18)26(33(3)21-8-6-5-7-9-21)27-30-31-32-34(27)17-20-10-12-22(36-4)13-11-20/h10-16,21,26-27,30-33H,5-9,17H2,1-4H3,(H,29,35)/t26-,27+/m0/s1/f/h29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1556.242179 |
| Input SMILES | COc1ccc(cc1)Cn1nnnc1[C@@H]([NH+](C1CCCCC1)C)c1cc2c(C)cc(cc2[nH]c1=O)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C28H39N6O2/c1-18-14-19(2)23-16-24(28(35)29-25(23)15-18)26(33(3)21-8-6-5-7-9-21)27-30-31-32-34(27)17-20-10-12-22(36-4)13-11-20/h10-16,21,26-27,30-33H,5-9,17H2,1-4H3,(H,29,35)/t26-,27+/m0/s1 |
| Total Energy | -1556.211183 |
| Entropy | 3.253798D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1556.210239 |
| Standard InChI Key | InChIKey=KABSEAAOEJBYJZ-RRPNLBNLSA-N |
| Final Isomeric SMILES | COc1ccc(CN2NNN[C@H]2[C@@H]([NH](C)C3CCCCC3)C4=Cc5c(C)cc(C)cc5NC4=O)cc1 |
| SMILES | COc1ccc(cc1)CN1NNN[C@H]1[C@H](c1cc2c(C)cc(cc2[nH]c1=O)C)[NH](C1CCCCC1)C |
| Gibbs energy | -1556.307251 |
| Thermal correction to Energy | 0.683315 |
| Thermal correction to Enthalpy | 0.684259 |
| Thermal correction to Gibbs energy | 0.587247 |
