GENERAL INFO

Title: 000264281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2S
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: -739.243826780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3137 1.5509 0.0002 3.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1739 -42.7411 -63.4812 -1.3202 -0.0019 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -739.243823145 Eh
Zero-point correction 0.107611 Eh
Thermal correction to Energy 0.116989 Eh
Thermal correction to Enthalpy 0.117934 Eh
Thermal correction to Gibbs Free Energy 0.073349 Eh
Sum of electronic and zero-point Energies -739.136212 Eh
Sum of electronic and thermal Energies -739.126834 Eh
Sum of electronic and thermal Enthalpies -739.125890 Eh
Sum of electronic and thermal Free Energies -739.170474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6585 -0.0493 0.0002 3.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7104 -46.5647 -63.4816 9.9245 0.0022 0.0007

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