| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCCC4=c5cc(ccc5=[NH+][C@@H]4C)C#N |
| Molar mass | 485.27908 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.30701 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.654933 |
| InChI | InChI=1/C29H36N5O2/c1-19-3-6-22(7-4-19)28(36)34-17-25(29(18-34)10-13-31-14-11-29)27(35)32-12-9-23-20(2)33-26-8-5-21(16-30)15-24(23)26/h3-8,15,20,25-26,33H,9-14,17-18,31H2,1-2H3,(H,32,35)/t20-,25+,26-/m1/s1/f/h32H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1539.444488 |
| Input SMILES | N#Cc1ccc2=[NH+][C@@H](C(=c2c1)CCNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(cc1)C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C29H36N5O2/c1-19-3-6-22(7-4-19)28(36)34-17-25(29(18-34)10-13-31-14-11-29)27(35)32-12-9-23-20(2)33-26-8-5-21(16-30)15-24(23)26/h3-8,15,20,25-26,33H,9-14,17-18,31H2,1-2H3,(H,32,35)/t20-,25+,26-/m1/s1 |
| Total Energy | -1539.413215 |
| Entropy | 3.348415D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1539.412271 |
| Standard InChI Key | InChIKey=PIODRBWOZBWLSF-RFLWCCGPSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H]2C=CC(=CC2=C1CCNC(=O)[C@@H]3CN(CC34CC[NH2]CC4)C(=O)c5ccc(C)cc5)C#N |
| SMILES | N#CC1=CC2=C(CCNC(=O)[C@@H]3CN(CC43CC[NH2]CC4)C(=O)c3ccc(cc3)C)[C@H](N[C@@H]2C=C1)C |
| Gibbs energy | -1539.512104 |
| Thermal correction to Energy | 0.686206 |
| Thermal correction to Enthalpy | 0.68715 |
| Thermal correction to Gibbs energy | 0.587318 |
