GENERAL INFO

Title: 000082196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 N 2 O 4 S 1
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: -1421.62797597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0000 5.3307 5.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0995 -153.6634 -131.8025 0.0026 -0.0043 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1421.62797597 Eh
Zero-point correction 0.205936 Eh
Thermal correction to Energy 0.223361 Eh
Thermal correction to Enthalpy 0.224305 Eh
Thermal correction to Gibbs Free Energy 0.159656 Eh
Sum of electronic and zero-point Energies -1421.422040 Eh
Sum of electronic and thermal Energies -1421.404615 Eh
Sum of electronic and thermal Enthalpies -1421.403671 Eh
Sum of electronic and thermal Free Energies -1421.468320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0001 5.3307 5.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0995 -153.6634 -130.3987 0.0045 0.0047 -0.0001

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