GENERAL INFO

Title: 000231317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O4S
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: -1691.53338364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2346 -1.9901 -0.5225 2.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1416 -184.6076 -175.3436 -15.1998 -4.1602 2.7645

JOB |

Energies

Energy Value Units
SCF Done: -1691.53337525 Eh
Zero-point correction 0.396205 Eh
Thermal correction to Energy 0.422501 Eh
Thermal correction to Enthalpy 0.423446 Eh
Thermal correction to Gibbs Free Energy 0.335832 Eh
Sum of electronic and zero-point Energies -1691.137170 Eh
Sum of electronic and thermal Energies -1691.110874 Eh
Sum of electronic and thermal Enthalpies -1691.109930 Eh
Sum of electronic and thermal Free Energies -1691.197543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2973 -1.9541 -0.5077 2.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3914 -185.7718 -175.5427 -13.9949 -3.7705 2.2300

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