GENERAL INFO

Title: 000274614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O2S2
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: -1291.15915347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0295 -0.6539 0.0628 0.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6805 -88.8436 -99.8051 1.3412 8.3976 -0.9734

JOB |

Energies

Energy Value Units
SCF Done: -1291.15913591 Eh
Zero-point correction 0.182160 Eh
Thermal correction to Energy 0.196955 Eh
Thermal correction to Enthalpy 0.197899 Eh
Thermal correction to Gibbs Free Energy 0.135961 Eh
Sum of electronic and zero-point Energies -1290.976976 Eh
Sum of electronic and thermal Energies -1290.962181 Eh
Sum of electronic and thermal Enthalpies -1290.961237 Eh
Sum of electronic and thermal Free Energies -1291.023175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0238 0.0952 -0.6504 0.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8583 -93.6404 -88.1634 -11.4221 -1.9574 -0.6006

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