| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc(cc1)F)NC(=O)[C@H](C)N2CCN(CC2)c3ccc(c4c3ccnc4)[N+](=O)[O-] |
| Molar mass | 451.20197 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.91656 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.51672 |
| InChI | InChI=1/C24H26FN5O3/c1-16(18-3-5-19(25)6-4-18)27-24(31)17(2)28-11-13-29(14-12-28)22-7-8-23(30(32)33)21-15-26-10-9-20(21)22/h3-10,15-17H,11-14H2,1-2H3,(H,27,31)/t16-,17+/m1/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1519.606012 |
| Input SMILES | O=C([C@@H](N1CCN(CC1)c1ccc(c2c1ccnc2)[N+](=O)[O-])C)N[C@@H](c1ccc(cc1)F)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H26FN5O3/c1-16(18-3-5-19(25)6-4-18)27-24(31)17(2)28-11-13-29(14-12-28)22-7-8-23(30(32)33)21-15-26-10-9-20(21)22/h3-10,15-17H,11-14H2,1-2H3,(H,27,31)/t16-,17+/m1/s1 |
| Total Energy | -1519.578685 |
| Entropy | 3.055878D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1519.577741 |
| Standard InChI Key | InChIKey=WYAPVOFSVBLNJU-SJORKVTESA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)[C@H](C)N1CCN(CC1)[C]2[CH][CH][C]([C]3[CH][N][CH][CH][C]23)N([O])[O])[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | O=C([C@@H](N1CC[N@](CC1)[C]1[CH][CH][C]([C]2[C]1[CH][CH][N][CH]2)[N]([O])[O])C)N[C@@H]([C]1[CH][CH][C]([CH][CH]1)F)C |
| Gibbs energy | -1519.668852 |
| Thermal correction to Energy | 0.544047 |
| Thermal correction to Enthalpy | 0.544992 |
| Thermal correction to Gibbs energy | 0.453881 |
