GENERAL INFO

Title: 000232744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2S
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: -778.501641642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5705 -0.8386 1.6443 3.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9521 -61.2895 -71.8534 -0.3914 3.2921 1.3889

JOB |

Energies

Energy Value Units
SCF Done: -778.501679677 Eh
Zero-point correction 0.136695 Eh
Thermal correction to Energy 0.146480 Eh
Thermal correction to Enthalpy 0.147424 Eh
Thermal correction to Gibbs Free Energy 0.100301 Eh
Sum of electronic and zero-point Energies -778.364985 Eh
Sum of electronic and thermal Energies -778.355199 Eh
Sum of electronic and thermal Enthalpies -778.354255 Eh
Sum of electronic and thermal Free Energies -778.401378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4673 -0.5148 -1.9141 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6718 -61.2084 -70.9662 -0.1263 4.6817 1.1074

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