GENERAL INFO

Title: 000273069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O4S
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: -1616.55664630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8961 3.9614 4.9188 7.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1496 -159.2646 -167.4092 -12.5911 -33.0698 1.3320

JOB |

Energies

Energy Value Units
SCF Done: -1616.55669748 Eh
Zero-point correction 0.322358 Eh
Thermal correction to Energy 0.346621 Eh
Thermal correction to Enthalpy 0.347566 Eh
Thermal correction to Gibbs Free Energy 0.266310 Eh
Sum of electronic and zero-point Energies -1616.234340 Eh
Sum of electronic and thermal Energies -1616.210076 Eh
Sum of electronic and thermal Enthalpies -1616.209132 Eh
Sum of electronic and thermal Free Energies -1616.290387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6685 0.6618 7.2005 7.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1697 -163.3707 -179.1841 14.5202 18.9662 -7.2261

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