GENERAL INFO

Title: 000067062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 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: -1369.74981271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6541 -2.4238 -1.5190 9.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9255 -126.9175 -141.6900 1.1971 8.4977 2.4018

JOB |

Energies

Energy Value Units
SCF Done: -1369.74981021 Eh
Zero-point correction 0.253437 Eh
Thermal correction to Energy 0.273690 Eh
Thermal correction to Enthalpy 0.274634 Eh
Thermal correction to Gibbs Free Energy 0.202973 Eh
Sum of electronic and zero-point Energies -1369.496374 Eh
Sum of electronic and thermal Energies -1369.476120 Eh
Sum of electronic and thermal Enthalpies -1369.475176 Eh
Sum of electronic and thermal Free Energies -1369.546837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6272 2.5303 1.4984 9.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1288 -126.8636 -141.7869 -0.5113 -7.8802 2.0912

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