GENERAL INFO

Title: 000148100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 7 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: -1987.59708333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5977 -4.6814 -1.6118 12.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7329 -167.0763 -173.2805 6.2597 -10.3765 -2.6592

JOB |

Energies

Energy Value Units
SCF Done: -1987.59710081 Eh
Zero-point correction 0.367425 Eh
Thermal correction to Energy 0.396676 Eh
Thermal correction to Enthalpy 0.397620 Eh
Thermal correction to Gibbs Free Energy 0.300498 Eh
Sum of electronic and zero-point Energies -1987.229676 Eh
Sum of electronic and thermal Energies -1987.200425 Eh
Sum of electronic and thermal Enthalpies -1987.199481 Eh
Sum of electronic and thermal Free Energies -1987.296603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6100 4.5168 1.9555 12.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0648 -167.1745 -173.6761 -7.9185 8.8305 -3.1291

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