| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NCCNC(=O)c1ccc(cc1)NC(=O)C)n2c(=O)ccc(n2)c3ccc4c(c3)OCO4 |
| Molar mass | 491.18048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.09834 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.52033 |
| InChI | InChI=1/C25H25N5O6/c1-15(24(33)26-11-12-27-25(34)17-3-6-19(7-4-17)28-16(2)31)30-23(32)10-8-20(29-30)18-5-9-21-22(13-18)36-14-35-21/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,33)(H,27,34)(H,28,31)/t15-/m0/s1/f/h26-28H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1682.196651 |
| Input SMILES | CC(=O)Nc1ccc(cc1)C(=O)NCCNC(=O)[C@@H](n1nc(ccc1=O)c1ccc2c(c1)OCO2)C |
| Number of orbitals | 590 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C25H25N5O6/c1-15(24(33)26-11-12-27-25(34)17-3-6-19(7-4-17)28-16(2)31)30-23(32)10-8-20(29-30)18-5-9-21-22(13-18)36-14-35-21/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,33)(H,27,34)(H,28,31)/t15-/m0/s1 |
| Total Energy | -1682.165268 |
| Entropy | 3.491397D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1682.164323 |
| Standard InChI Key | InChIKey=NRBJRXHGTYVCPD-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C@H](N1N=C(C=CC1=O)[C]2[CH][CH][C]3OCO[C]3[CH]2)C(=O)NCCNC(=O)[C]4[CH][CH][C]([CH][CH]4)NC(C)=O |
| SMILES | CC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NCCNC(=O)[C@@H](n1nc(ccc1=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2)C |
| Gibbs energy | -1682.268419 |
| Thermal correction to Energy | 0.551713 |
| Thermal correction to Enthalpy | 0.552658 |
| Thermal correction to Gibbs energy | 0.448562 |
