| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCCc4c([nH]c5c4cc(cc5)C#N)C |
| Molar mass | 484.27125 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6695 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.642235 |
| InChI | InChI=1/C29H34N5O2/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/h3-8,15,25,33H,9-14,17-18,31H2,1-2H3,(H,32,35)/t25-/m1/s1/f/h32H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1539.18993 |
| Input SMILES | N#Cc1ccc2c(c1)c(CCNC(=O)[C@H]1CN(CC31CC[NH2+]CC3)C(=O)c1ccc(cc1)C)c([nH]2)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C29H34N5O2/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/h3-8,15,25,33H,9-14,17-18,31H2,1-2H3,(H,32,35)/t25-/m1/s1 |
| Total Energy | -1539.158952 |
| Entropy | 3.271306D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1539.158008 |
| Standard InChI Key | InChIKey=QRHUQYQPPPOCEN-RUZDIDTESA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)C(=O)N2C[C@H](C(=O)NCCc3c(C)[nH]c4ccc(cc34)C#N)C5(CC[NH2]CC5)C2 |
| SMILES | N#Cc1ccc2c(c1)c(CCNC(=O)[C@H]1CN(CC31CC[NH2]CC3)C(=O)c1ccc(cc1)C)c([nH]2)C |
| Gibbs energy | -1539.255542 |
| Thermal correction to Energy | 0.673213 |
| Thermal correction to Enthalpy | 0.674157 |
| Thermal correction to Gibbs energy | 0.576623 |
