GENERAL INFO

Title: 000041226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 3 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: -1138.95989435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4035 0.5741 2.4342 2.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1202 -108.0562 -105.4683 -34.2876 -3.4010 1.3213

JOB |

Energies

Energy Value Units
SCF Done: -1138.95989414 Eh
Zero-point correction 0.163399 Eh
Thermal correction to Energy 0.176824 Eh
Thermal correction to Enthalpy 0.177768 Eh
Thermal correction to Gibbs Free Energy 0.121947 Eh
Sum of electronic and zero-point Energies -1138.796495 Eh
Sum of electronic and thermal Energies -1138.783070 Eh
Sum of electronic and thermal Enthalpies -1138.782126 Eh
Sum of electronic and thermal Free Energies -1138.837947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3499 0.5033 2.4581 2.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7958 -107.4286 -105.4972 -34.3977 -4.8478 0.4691

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