GENERAL INFO

Title: 000275683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O4S
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: -1308.46643887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3864 -3.1439 -0.8529 8.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7181 -145.0607 -114.4671 -12.0963 1.4232 0.6706

JOB |

Energies

Energy Value Units
SCF Done: -1308.46643053 Eh
Zero-point correction 0.208106 Eh
Thermal correction to Energy 0.226203 Eh
Thermal correction to Enthalpy 0.227147 Eh
Thermal correction to Gibbs Free Energy 0.158403 Eh
Sum of electronic and zero-point Energies -1308.258324 Eh
Sum of electronic and thermal Energies -1308.240228 Eh
Sum of electronic and thermal Enthalpies -1308.239283 Eh
Sum of electronic and thermal Free Energies -1308.308027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6688 -2.4053 -0.0068 8.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8227 -146.4598 -114.3390 11.8973 0.0417 -0.1787

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