GENERAL INFO

Title: 000125667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 2 O 1 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: -662.117196798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0420 -0.1193 -0.6711 3.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0618 -43.1870 -43.8841 -2.5622 3.7989 0.8467

JOB |

Energies

Energy Value Units
SCF Done: -662.117181147 Eh
Zero-point correction 0.088370 Eh
Thermal correction to Energy 0.096595 Eh
Thermal correction to Enthalpy 0.097539 Eh
Thermal correction to Gibbs Free Energy 0.054524 Eh
Sum of electronic and zero-point Energies -662.028811 Eh
Sum of electronic and thermal Energies -662.020586 Eh
Sum of electronic and thermal Enthalpies -662.019642 Eh
Sum of electronic and thermal Free Energies -662.062657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0088 -0.7580 -0.3014 3.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9114 -43.1302 -43.1382 3.3444 3.2640 -0.6122

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