GENERAL INFO

Title: 000160286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 8 O 7 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: -1944.30886655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1646 -5.0818 2.2041 7.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9877 -160.1595 -186.3340 -38.9070 4.2584 5.7330

JOB |

Energies

Energy Value Units
SCF Done: -1944.30880079 Eh
Zero-point correction 0.375964 Eh
Thermal correction to Energy 0.408016 Eh
Thermal correction to Enthalpy 0.408960 Eh
Thermal correction to Gibbs Free Energy 0.308775 Eh
Sum of electronic and zero-point Energies -1943.932836 Eh
Sum of electronic and thermal Energies -1943.900785 Eh
Sum of electronic and thermal Enthalpies -1943.899841 Eh
Sum of electronic and thermal Free Energies -1944.000026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3876 -5.7855 2.1535 7.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5673 -172.2087 -186.0902 -36.9465 2.4772 6.7043

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