GENERAL INFO

Title: 000142167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -757.699350174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9931 -1.5851 0.0015 4.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7724 -67.1057 -62.1898 9.8677 -0.0021 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -757.699354830 Eh
Zero-point correction 0.142407 Eh
Thermal correction to Energy 0.151685 Eh
Thermal correction to Enthalpy 0.152629 Eh
Thermal correction to Gibbs Free Energy 0.107725 Eh
Sum of electronic and zero-point Energies -757.556948 Eh
Sum of electronic and thermal Energies -757.547670 Eh
Sum of electronic and thermal Enthalpies -757.546725 Eh
Sum of electronic and thermal Free Energies -757.591630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2946 0.1092 0.0011 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8505 -59.0894 -62.1902 11.1802 0.0003 0.0002

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