GENERAL INFO

Title: 000089064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 N 2 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: -1462.98094005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5042 -1.3376 0.0045 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6576 -178.2702 -146.4222 -16.8912 3.7730 1.1031

JOB |

Energies

Energy Value Units
SCF Done: -1462.98089054 Eh
Zero-point correction 0.265203 Eh
Thermal correction to Energy 0.284841 Eh
Thermal correction to Enthalpy 0.285786 Eh
Thermal correction to Gibbs Free Energy 0.215342 Eh
Sum of electronic and zero-point Energies -1462.715688 Eh
Sum of electronic and thermal Energies -1462.696049 Eh
Sum of electronic and thermal Enthalpies -1462.695105 Eh
Sum of electronic and thermal Free Energies -1462.765549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4921 -1.3511 0.0199 2.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2875 -178.8623 -146.5912 -16.5617 0.0909 0.0944

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