GENERAL INFO

Title: 000210906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N3S
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: -718.436256389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6156 -3.0801 -0.0027 3.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7480 -64.3200 -56.1766 6.1459 -0.0005 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -718.436257730 Eh
Zero-point correction 0.114903 Eh
Thermal correction to Energy 0.122574 Eh
Thermal correction to Enthalpy 0.123518 Eh
Thermal correction to Gibbs Free Energy 0.081896 Eh
Sum of electronic and zero-point Energies -718.321355 Eh
Sum of electronic and thermal Energies -718.313684 Eh
Sum of electronic and thermal Enthalpies -718.312740 Eh
Sum of electronic and thermal Free Energies -718.354361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5085 -3.1340 0.0027 3.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3245 -62.1245 -56.1765 -7.1614 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License