GENERAL INFO

Title: 000247246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N7O4S
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: -1781.12219067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8089 -1.1270 4.1720 8.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6465 -182.9131 -169.7708 2.4050 -16.5389 7.3569

JOB |

Energies

Energy Value Units
SCF Done: -1781.12210729 Eh
Zero-point correction 0.433032 Eh
Thermal correction to Energy 0.461579 Eh
Thermal correction to Enthalpy 0.462524 Eh
Thermal correction to Gibbs Free Energy 0.370082 Eh
Sum of electronic and zero-point Energies -1780.689075 Eh
Sum of electronic and thermal Energies -1780.660528 Eh
Sum of electronic and thermal Enthalpies -1780.659584 Eh
Sum of electronic and thermal Free Energies -1780.752025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9424 -2.6606 3.0771 8.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8841 -172.2154 -179.8285 -12.5192 10.1193 -8.1626

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