GENERAL INFO

Title: 000143313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -702.374292778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9737 -0.0811 -0.0824 7.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1988 -47.9207 -58.1737 -2.4982 -1.2183 -0.2504

JOB |

Energies

Energy Value Units
SCF Done: -702.374277232 Eh
Zero-point correction 0.126384 Eh
Thermal correction to Energy 0.134849 Eh
Thermal correction to Enthalpy 0.135793 Eh
Thermal correction to Gibbs Free Energy 0.092921 Eh
Sum of electronic and zero-point Energies -702.247893 Eh
Sum of electronic and thermal Energies -702.239429 Eh
Sum of electronic and thermal Enthalpies -702.238484 Eh
Sum of electronic and thermal Free Energies -702.281356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9340 0.8004 -0.0504 7.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6569 -47.7257 -58.1610 -0.2220 -1.0134 -0.1066

Report data Creative Commons License
This HTML file Creative Commons License