GENERAL INFO

Title: 000095207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1290.18340714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9777 3.5938 -1.7397 4.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2728 -111.6957 -130.4159 -20.2652 -9.2442 -3.2928

JOB |

Energies

Energy Value Units
SCF Done: -1290.18337108 Eh
Zero-point correction 0.188643 Eh
Thermal correction to Energy 0.206143 Eh
Thermal correction to Enthalpy 0.207088 Eh
Thermal correction to Gibbs Free Energy 0.139307 Eh
Sum of electronic and zero-point Energies -1289.994728 Eh
Sum of electronic and thermal Energies -1289.977228 Eh
Sum of electronic and thermal Enthalpies -1289.976284 Eh
Sum of electronic and thermal Free Energies -1290.044064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8946 2.5273 -3.1432 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9812 -115.5835 -124.6494 -23.2115 -1.8075 -7.9425

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