Title: | 000292281 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/181218 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C7H9N3O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -510.964678647 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3943 | -1.6682 | -2.8967 | 4.1118 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.2447 | -65.5534 | -63.2757 | -3.1651 | -4.2210 | 0.3006 |
Energy | Value | Units |
---|---|---|
SCF Done: | -510.964658434 | Eh |
Zero-point correction | 0.156194 | Eh |
Thermal correction to Energy | 0.166611 | Eh |
Thermal correction to Enthalpy | 0.167555 | Eh |
Thermal correction to Gibbs Free Energy | 0.118726 | Eh |
Sum of electronic and zero-point Energies | -510.808465 | Eh |
Sum of electronic and thermal Energies | -510.798047 | Eh |
Sum of electronic and thermal Enthalpies | -510.797103 | Eh |
Sum of electronic and thermal Free Energies | -510.845932 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5372 | 3.2358 | -0.0026 | 4.1119 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.8567 | -62.2342 | -65.2451 | -3.8294 | 0.0172 | 0.0132 |