GENERAL INFO

Title: 000005142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 2 S 1
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: -587.040852176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8412 -0.8023 0.3465 1.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5910 -37.6508 -41.2362 -8.1278 -1.0053 -1.0193

JOB |

Energies

Energy Value Units
SCF Done: -587.040851334 Eh
Zero-point correction 0.085120 Eh
Thermal correction to Energy 0.092003 Eh
Thermal correction to Enthalpy 0.092947 Eh
Thermal correction to Gibbs Free Energy 0.054105 Eh
Sum of electronic and zero-point Energies -586.955731 Eh
Sum of electronic and thermal Energies -586.948848 Eh
Sum of electronic and thermal Enthalpies -586.947904 Eh
Sum of electronic and thermal Free Energies -586.986746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8044 -0.7809 0.4628 1.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1580 -39.2128 -41.0059 -8.1617 0.5382 -1.2472

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