GENERAL INFO

Title: 000088943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 5 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: -1366.41054427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4809 -0.4474 1.6192 4.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2047 -121.5443 -132.4174 -26.8095 7.8232 5.3290

JOB |

Energies

Energy Value Units
SCF Done: -1366.41049453 Eh
Zero-point correction 0.202913 Eh
Thermal correction to Energy 0.220856 Eh
Thermal correction to Enthalpy 0.221800 Eh
Thermal correction to Gibbs Free Energy 0.157176 Eh
Sum of electronic and zero-point Energies -1366.207582 Eh
Sum of electronic and thermal Energies -1366.189639 Eh
Sum of electronic and thermal Enthalpies -1366.188694 Eh
Sum of electronic and thermal Free Energies -1366.253318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4888 -0.0704 1.6572 4.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4302 -115.6047 -132.7933 -25.9351 -8.4323 -4.1466

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