GENERAL INFO

Title: 000116326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.360608309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0424 0.1360 2.2918 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7909 -74.8230 -75.6008 0.2232 7.3399 -1.6009

JOB |

Energies

Energy Value Units
SCF Done: -837.360577387 Eh
Zero-point correction 0.220508 Eh
Thermal correction to Energy 0.232745 Eh
Thermal correction to Enthalpy 0.233689 Eh
Thermal correction to Gibbs Free Energy 0.179792 Eh
Sum of electronic and zero-point Energies -837.140069 Eh
Sum of electronic and thermal Energies -837.127832 Eh
Sum of electronic and thermal Enthalpies -837.126888 Eh
Sum of electronic and thermal Free Energies -837.180785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9628 1.1609 2.0598 3.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2048 -72.7048 -76.4785 -4.8979 -6.1531 1.3394

Report data Creative Commons License
This HTML file Creative Commons License