GENERAL INFO

Title: 000266870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O4S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1579.55276944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0404 -2.9226 -5.1212 10.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0843 -161.0761 -165.7390 -2.2886 10.1518 -4.6696

JOB |

Energies

Energy Value Units
SCF Done: -1579.55272365 Eh
Zero-point correction 0.335810 Eh
Thermal correction to Energy 0.361161 Eh
Thermal correction to Enthalpy 0.362106 Eh
Thermal correction to Gibbs Free Energy 0.275553 Eh
Sum of electronic and zero-point Energies -1579.216914 Eh
Sum of electronic and thermal Energies -1579.191562 Eh
Sum of electronic and thermal Enthalpies -1579.190618 Eh
Sum of electronic and thermal Free Energies -1579.277171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3636 4.2604 3.2660 10.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3618 -162.5679 -161.3675 -0.4132 -9.2688 -5.4034

Report data Creative Commons License
This HTML file Creative Commons License