GENERAL INFO

Title: 000225322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2OS2
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: -1253.99177887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2402 -0.2270 2.3891 4.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7143 -103.4961 -87.8123 -20.7128 -0.4560 -0.8732

JOB |

Energies

Energy Value Units
SCF Done: -1253.99177527 Eh
Zero-point correction 0.184069 Eh
Thermal correction to Energy 0.199555 Eh
Thermal correction to Enthalpy 0.200499 Eh
Thermal correction to Gibbs Free Energy 0.138010 Eh
Sum of electronic and zero-point Energies -1253.807707 Eh
Sum of electronic and thermal Energies -1253.792220 Eh
Sum of electronic and thermal Enthalpies -1253.791276 Eh
Sum of electronic and thermal Free Energies -1253.853765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5770 0.0428 1.6696 4.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2095 -105.0554 -85.0883 -17.8718 -4.0444 1.9387

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