| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cc(c(n1)c2ccoc2)c3cnc4c(n3)c(n[nH]4)C)OC[C@H](CC5=c6ccccc6=[NH+]C5)[NH3+] |
| Molar mass | 481.22262 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.00032 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.552382 |
| InChI | InChI=1/C27H28N7O2/c1-15-24(36-14-19(28)9-18-11-29-22-6-4-3-5-20(18)22)10-21(26(31-15)17-7-8-35-13-17)23-12-30-27-25(32-23)16(2)33-34-27/h3-8,10,12-13,19,22,29H,9,11,14H2,1-2,28H3,(H,30,33,34)/t19-,22+/m0/s1/f/h34H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1567.898853 |
| Input SMILES | Cc1nc(c2cocc2)c(cc1OC[C@H](CC1=c2ccccc2=[NH+]C1)[NH3+])c1cnc2c(n1)c(C)n[nH]2 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H28N7O2/c1-15-24(36-14-19(28)9-18-11-29-22-6-4-3-5-20(18)22)10-21(26(31-15)17-7-8-35-13-17)23-12-30-27-25(32-23)16(2)33-34-27/h3-8,10,12-13,19,22,29H,9,11,14H2,1-2,28H3,(H,30,33,34)/t19-,22+/m0/s1 |
| Total Energy | -1567.869185 |
| Entropy | 3.262418D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1567.868241 |
| Standard InChI Key | InChIKey=FGOVHUDBCPUMSS-SIKLNZKXSA-N |
| Final Isomeric SMILES | Cc1nc(c2cocc2)c(cc1OC[C@@H]([NH3])CC3=C4C=CC=C[C@H]4NC3)c5cnc6[nH]nc(C)c6n5 |
| SMILES | [NH3][C@@H](CC1=C2C=CC=C[C@H]2NC1)COc1cc(c2cnc3c(n2)c(C)n[nH]3)c(nc1C)c1cocc1 |
| Gibbs energy | -1567.96551 |
| Thermal correction to Energy | 0.58205 |
| Thermal correction to Enthalpy | 0.582994 |
| Thermal correction to Gibbs energy | 0.485725 |
