GENERAL INFO

Title: 000225960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4S2
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: -1554.33112756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7776 -0.2069 1.9736 2.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4465 -130.7766 -120.9717 -9.2570 -6.4326 -13.1956

JOB |

Energies

Energy Value Units
SCF Done: -1554.33109100 Eh
Zero-point correction 0.181660 Eh
Thermal correction to Energy 0.201972 Eh
Thermal correction to Enthalpy 0.202917 Eh
Thermal correction to Gibbs Free Energy 0.128484 Eh
Sum of electronic and zero-point Energies -1554.149431 Eh
Sum of electronic and thermal Energies -1554.129119 Eh
Sum of electronic and thermal Enthalpies -1554.128174 Eh
Sum of electronic and thermal Free Energies -1554.202607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3836 1.3300 2.2767 2.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7108 -105.9171 -113.8095 -3.6423 -8.8449 1.0822

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