GENERAL INFO

Title: 000288492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2N2S
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: -736.809322518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4540 -0.4355 -0.0001 6.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3767 -64.8615 -59.1893 1.8359 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -736.809319898 Eh
Zero-point correction 0.062284 Eh
Thermal correction to Energy 0.069997 Eh
Thermal correction to Enthalpy 0.070941 Eh
Thermal correction to Gibbs Free Energy 0.029271 Eh
Sum of electronic and zero-point Energies -736.747036 Eh
Sum of electronic and thermal Energies -736.739323 Eh
Sum of electronic and thermal Enthalpies -736.738379 Eh
Sum of electronic and thermal Free Energies -736.780048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6403 -3.1665 0.0001 6.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4707 -62.1418 -59.1892 -2.5123 0.0002 0.0000

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