GENERAL INFO

Title: 000076152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -740.447973697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9402 -0.9208 -0.0001 1.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0703 -56.6016 -62.4434 -1.8466 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -740.447933303 Eh
Zero-point correction 0.129834 Eh
Thermal correction to Energy 0.139237 Eh
Thermal correction to Enthalpy 0.140181 Eh
Thermal correction to Gibbs Free Energy 0.094820 Eh
Sum of electronic and zero-point Energies -740.318099 Eh
Sum of electronic and thermal Energies -740.308696 Eh
Sum of electronic and thermal Enthalpies -740.307752 Eh
Sum of electronic and thermal Free Energies -740.353113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8505 -1.0040 0.0001 1.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2607 -56.7718 -62.4434 2.1931 0.0004 -0.0001

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