GENERAL INFO

Title: 000179349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110147
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: -662.167729481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0134 -2.1991 0.0407 2.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0372 -40.9805 -45.8933 -2.2963 1.2206 -0.5569

JOB |

Energies

Energy Value Units
SCF Done: -662.167729841 Eh
Zero-point correction 0.088388 Eh
Thermal correction to Energy 0.096099 Eh
Thermal correction to Enthalpy 0.097043 Eh
Thermal correction to Gibbs Free Energy 0.055517 Eh
Sum of electronic and zero-point Energies -662.079342 Eh
Sum of electronic and thermal Energies -662.071631 Eh
Sum of electronic and thermal Enthalpies -662.070687 Eh
Sum of electronic and thermal Free Energies -662.112213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4072 -1.8109 0.7784 2.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3036 -43.3146 -42.7530 0.0792 0.6519 -2.8454

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