GENERAL INFO

Title: 000154989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 2 O 6 S 2
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: -1515.23170357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 0.1887 3.8454 3.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2585 -94.9786 -91.1827 15.3075 -0.7070 0.1565

JOB |

Energies

Energy Value Units
SCF Done: -1515.23169941 Eh
Zero-point correction 0.182111 Eh
Thermal correction to Energy 0.201568 Eh
Thermal correction to Enthalpy 0.202513 Eh
Thermal correction to Gibbs Free Energy 0.131420 Eh
Sum of electronic and zero-point Energies -1515.049589 Eh
Sum of electronic and thermal Energies -1515.030131 Eh
Sum of electronic and thermal Enthalpies -1515.029187 Eh
Sum of electronic and thermal Free Energies -1515.100279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0612 3.8494 3.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6369 -96.6068 -91.1624 16.9159 -0.1491 0.0266

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