GENERAL INFO

Title: 000265010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O8S2
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: -1973.50524736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1604 3.1015 2.3195 6.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2985 -157.9215 -157.3196 -10.4069 -19.0025 -6.2511

JOB |

Energies

Energy Value Units
SCF Done: -1973.50520414 Eh
Zero-point correction 0.305294 Eh
Thermal correction to Energy 0.332033 Eh
Thermal correction to Enthalpy 0.332977 Eh
Thermal correction to Gibbs Free Energy 0.246337 Eh
Sum of electronic and zero-point Energies -1973.199911 Eh
Sum of electronic and thermal Energies -1973.173171 Eh
Sum of electronic and thermal Enthalpies -1973.172227 Eh
Sum of electronic and thermal Free Energies -1973.258867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4082 -3.0457 -1.7585 6.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8605 -174.9554 -152.6372 -23.5355 -11.7103 -6.6942

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