GENERAL INFO

Title: 000042690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 6 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: -1841.89069982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8801 -5.6008 0.4669 6.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3145 -155.8150 -188.3700 -5.8262 -4.8861 -2.5246

JOB |

Energies

Energy Value Units
SCF Done: -1841.89058228 Eh
Zero-point correction 0.401069 Eh
Thermal correction to Energy 0.432768 Eh
Thermal correction to Enthalpy 0.433712 Eh
Thermal correction to Gibbs Free Energy 0.332028 Eh
Sum of electronic and zero-point Energies -1841.489513 Eh
Sum of electronic and thermal Energies -1841.457815 Eh
Sum of electronic and thermal Enthalpies -1841.456870 Eh
Sum of electronic and thermal Free Energies -1841.558554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3670 5.2296 -0.4750 6.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4612 -156.4994 -189.6179 6.7042 4.5136 0.0532

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