GENERAL INFO

Title: 000272101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O6S
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: -1651.40280819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9100 -5.4778 0.6917 5.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4323 -151.2204 -179.1665 -5.1213 -9.0965 -3.0960

JOB |

Energies

Energy Value Units
SCF Done: -1651.40281549 Eh
Zero-point correction 0.290445 Eh
Thermal correction to Energy 0.314664 Eh
Thermal correction to Enthalpy 0.315608 Eh
Thermal correction to Gibbs Free Energy 0.232494 Eh
Sum of electronic and zero-point Energies -1651.112371 Eh
Sum of electronic and thermal Energies -1651.088151 Eh
Sum of electronic and thermal Enthalpies -1651.087207 Eh
Sum of electronic and thermal Free Energies -1651.170322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9131 5.4921 0.5566 5.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6813 -150.6622 -179.7147 -4.0396 8.5211 1.7654

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