GENERAL INFO

Title: 000172859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 3 S 2
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: -1976.13992700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9230 -3.3266 1.0157 3.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2686 -178.0963 -178.2519 34.3372 -12.6270 -10.7103

JOB |

Energies

Energy Value Units
SCF Done: -1976.13996443 Eh
Zero-point correction 0.379931 Eh
Thermal correction to Energy 0.409490 Eh
Thermal correction to Enthalpy 0.410435 Eh
Thermal correction to Gibbs Free Energy 0.314446 Eh
Sum of electronic and zero-point Energies -1975.760034 Eh
Sum of electronic and thermal Energies -1975.730474 Eh
Sum of electronic and thermal Enthalpies -1975.729530 Eh
Sum of electronic and thermal Free Energies -1975.825518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9231 3.4657 -0.3009 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9445 -168.6928 -185.9058 35.5863 -0.4876 8.9402

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